MMsINC Database Search


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MMsINC code: MMs00323362

Type: Ionized
Formula: C₁₁H₂₁N₂O+

SMILES:

O=C1N(CCC1)CCC1[NH2+]CCCC1

InChI:

InChI=1/C11H20N2O/c14-11-5-3-8-13(11)9-6-10-4-1-2-7-12-10/h10,12H,1-9H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.11922 kcal/mol

Physical Properties
Molecular Weight: 197.302 g/mol	logS: -0.58812	SlogP: 0.1148	Reactive groups: 0

Topological Properties
Globularity: 0.0966061	Sterimol/B1: 3.13864	Sterimol/B2: 3.52225	Sterimol/B3: 3.71197
Sterimol/B4: 4.46202	Sterimol/L: 12.5962

Surface and Volume Properties
Accessible surface: 417.253	Positive charged surface: 358.728	Negative charged surface: 58.5248	Volume: 211.625
Hydrophobic surface: 378.192	Hydrophilic surface: 39.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00323361
ASINEX-ZINC04298625